methyl 2-(2-{2-[2-(6-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}hexanamido)ethoxy]ethoxy}ethoxy)-4-[3-(trifluoromethyl)-3H-diazirin-3-yl]benzoate

• ChemBase ID: 162092
• Molecular Formular: C32H45F3N6O8S
• Molecular Mass: 730.7953096
• Monoisotopic Mass: 730.29716809
• SMILES: N1C(=O)N[C@@H]2[C@@H](SC[C@H]12)CCCCC(=O)NCCCCCC(=O)NCCOCCOCCOc1c(ccc(c1)C1(N=N1)C(F)(F)F)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(cc1OCCOCCOCCNC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2)C1(N=N1)C(F)(F)F
• InChI: InChI=1S/C32H45F3N6O8S/c1-46-29(44)22-11-10-21(31(40-41-31)32(33,34)35)19-24(22)49-18-17-48-16-15-47-14-13-37-27(43)8-3-2-6-12-36-26(42)9-5-4-7-25-28-23(20-50-25)38-30(45)39-28/h10-11,19,23,25,28H,2-9,12-18,20H2,1H3,(H,36,42)(H,37,43)(H2,38,39,45)/t23-,25-,28-/m0/s1
• InChIKey: SLPKYZNNPUDEAL-AGJHTDJMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2-{2-[2-(6-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}hexanamido)ethoxy]ethoxy}ethoxy)-4-[3-(trifluoromethyl)-3H-diazirin-3-yl]benzoate
• IUPAC Traditional name: methyl 2-(2-{2-[2-(6-{5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]pentanamido}hexanamido)ethoxy]ethoxy}ethoxy)-4-[3-(trifluoromethyl)diazirin-3-yl]benzoate
• Synonyms: 2-[2-[2-[2-[6-(Biotinylaminohexanoyl]aminoethoxy]ethoxy]ethoxy]-4-[3-(trifluoromethyl)-3H-diazirin-3-yl]benzoic Acid, Methyl Ester

Database IDs

• PubChem SID: 162256227
• PubChem CID: 71313991

CALCULATED PROPERTIES

• Acid pKa: 13.487844
• H Acceptors: 9
• H Donor: 4
• LogD (pH = 5.5): 2.8896854
• LogD (pH = 7.4): 2.8896873
• Log P: 2.8896878
• Molar Refractivity: 176.5685 cm^3
• Polarizability: 67.87171 Å^3
• Polar Surface Area: 178.04 Å^2
• Rotatable Bonds: 25
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: White Solid

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - B394858

A cross-linking, biotin-labelled compound.

REFERENCES

• Hatanaka, Y. et al: Bioorg. Med. Chem., 2, 1367 (1994)
• Hatanaka, Y. et al: J. Org. Chem., 59, 383 (1994)
• Hatanaka, Y. et al: Bioorg. Med. Chem. 2, 1367 (1994)